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Pratim Kumar Chattaraj

Birla Institute of Technology, MesraIN
ORCID0000-0002-5650-7666
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72

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Citations
24,390

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Publications
467

About

Pratim Kumar Chattaraj is an academic researcher affiliated with Birla Institute of Technology, Mesra. With a significant research output spanning over five decades, from 1970 to 2026, he has published 467 works that focus on the intersection of chemical properties and biological activity, as well as the development of quantitative structure-toxicity relationship models.

Research areas

  • Chemistry
  • Physics
  • Molecule
  • Computational chemistry
  • Organic chemistry

Publications (467)

Sorted by most cited.

  1. Electrophilicity as a possible descriptor for toxicity prediction

    Bioorganic and Medicinal Chemistry1970journal article

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    227 cites

  2. QSPR models for polychlorinated biphenyls: n-Octanol/water partition coefficient

    Bioorganic and Medicinal Chemistry1970journal article

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    86 cites

  3. Using QSPR models to predict the enthalpy of vaporization of 209 polychlorinated biphenyl congeners

    QSAR and Combinatorial Science1970journal article

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    22 cites

  4. An atom counting QSPR protocol

    QSAR and Combinatorial Science1970journal article

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    18 cites

  5. Quantitative Structure–Toxicity Relationship in Bioactive Molecules from a Conceptual DFT Perspective

    Pharmaceuticals1970journal article

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    17 cites

  6. A conceptual DFT and information-theoretic approach towards QSPR modeling in polychlorobiphenyls

    Journal of Mathematical Chemistry1970journal article

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    10 cites

  7. Biological Activity, Physical Properties, and Toxicity

    2021

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    1 cites

  8. Information-Theoretic Perspectives on Chemical Problems: Recent Developments and Applications

    Entropy2026journal article

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    0 cites

  9. Influence of Nitrogen Doping on Vacancy-Engineered T-Graphene Fragments: Insights into Electronic and Optical Properties

    Chemistry2025journal article

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    0 cites

  10. DFT Investigation of the Mechanism of Methoxycarbonylation of Styrene by Palladium Chloride

    Chemistry2024journal article

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    0 cites

  11. Impact of Static-Oriented Electric Fields on the Kinetics of Some Representative Suzuki–Miyaura and Metal-Cluster Mediated Reactions

    Molecules2023journal article

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    0 cites

  12. Unique bonding pattern and resulting bond stretch isomerism in Be<sub>3</sub><sup>2-</sup>

    International Journal of Quantum Chemistry1970journal article

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    0 cites

  13. A new form for the kinetic energy-density functional for many-electron systems

    Chemical Physics Letters1970journal article

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    0 cites

  14. Ab initio study on the stability of Ng<sub>n</sub>Be<sub>2</sub>N <sub>2</sub>, Ng<sub>n</sub>Be<sub>3</sub>N<sub>2</sub> and NgBeSiN<sub>2</sub> clusters

    ChemPhysChem1970journal article

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    0 cites

  15. B<sub>18</sub><sup>2−</sup>: Ax quasi-planar bowl member of the Wankel motor family

    Chemical Communications1970journal article

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    0 cites

  16. Bohmian trajectory from the "classical" Schrödinger equation

    Chaos1970journal article

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    0 cites

  17. Carbo-cages: A computational study

    Journal of Organic Chemistry1970journal article

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    0 cites

  18. Chemical reactivity through structure-stability landscape

    International Journal of Quantum Chemistry1970journal article

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    0 cites

  19. Confinement induced binding of noble gas atoms

    Journal of Chemical Physics1970journal article

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    0 cites

  20. Confinement of (HF)<sub>2</sub>in C<sub>n</sub> (n = 60, 70, 80, 90) cages

    Chemical Physics Letters1970journal article

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    0 cites

  21. DFT study on the ground state and excited state intramolecular proton transfer of propargyl arm containing Schiff bases in solution and gas phases

    Computational and Theoretical Chemistry1970journal article

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    0 cites

  22. From the guest editor

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

    0 cites

  23. Gas storage potential of ExBox<sup>4+</sup> and its Li-decorated derivative

    Physical Chemistry Chemical Physics1970journal article

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    0 cites

  24. Guest-host interaction in an aza crown analog

    International Journal of Quantum Chemistry1970journal article

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    0 cites

  25. Host-guest interactions in ExBox<sup>4+</sup>

    ChemPhysChem1970journal article

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    0 cites

  26. In quest of strong Be-Ng bonds among the neutral Ng-Be complexes

    Journal of Physical Chemistry A1970journal article

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    0 cites

  27. Metal (copper) segregation in magmas

    Lithos1970journal article

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    0 cites

  28. Movement of Ng<sub>2</sub> molecules confined in a C<sub>60</sub> cage: An ab initio molecular dynamics study

    Chemical Physics Letters1970journal article

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    0 cites

  29. Noble gas encapsulation: Clathrate hydrates and their HF doped analogues

    Physical Chemistry Chemical Physics1970journal article

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    0 cites

  30. On the relationship among Ghosh-Berkowitz-Parr entropy, Shannon entropy and Fisher information

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

    0 cites

  31. Quantum equivalence of a driven triple-well Van der Pol oscillator: A QTM study

    Chemical Physics1970journal article

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    0 cites

  32. Reactivity dynamics of confined atoms in the presence of an external magnetic field

    European Physical Journal D1970journal article

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    0 cites

  33. Stability and structural dynamics of Be<sub>32-</sub> clusters

    Chemical Physics Letters1970journal article

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    0 cites

  34. Stability of noble-gas-bound SiH<sub>3</sub><sup>+</sup> clusters

    ChemPhysChem1970journal article

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    0 cites

  35. The inorganic analogues of carbo-benzene

    Chemical Physics Letters1970journal article

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    0 cites

  36. A molecular dynamics study on sI hydrogen hydrate

    Journal of Molecular Modeling1970journal article

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    0 cites

  37. A one-pot Garratt-Braverman cyclization and Scholl oxidation route to acene-helicene hybrids

    RSC Advances1970journal article

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    0 cites

  38. Aromaticity in polyacenes and their structural analogues

    Current Organic Chemistry1970journal article

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    0 cites

  39. Attractive Xe-Li interaction in Li-decorated clusters

    Computational and Theoretical Chemistry1970journal article

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    0 cites

  40. Biological activity and toxicity: A conceptual DFT approach

    Structure and Bonding1970book

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    0 cites

  41. C<sub>5</sub>Li<sub>7</sub><sup>+</sup> and O<sub>2</sub>Li <sub>5</sub><sup>+</sup> as noble-gas-trapping agents

    Chemistry - A European Journal1970journal article

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    0 cites

  42. Charge-based DFT descriptors for Diels-Alder reactions

    Journal of Physical Organic Chemistry1970journal article

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    0 cites

  43. Concurrent loss of aromaticity and onset of superexchange in Mg<sub>3</sub>Na<sub>2</sub> with an increasing Na-Mg<sub>3</sub> distance

    Theoretical Chemistry Accounts1970journal article

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    0 cites

  44. Cucurbiturils as promising hydrogen storage materials: A case study of cucurbit[7]uril

    New Journal of Chemistry1970journal article

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    0 cites

  45. Density dynamics in some quantum systems

    International Journal of Quantum Chemistry1970journal article

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    0 cites

  46. Designing of some novel molecular templates suitable for hydrogen storage applications: A theoretical approach

    Nanoscience and Computational Chemistry: Research Progress1970book chapter

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    0 cites

  47. Effect of microsolvation on hydrogen trapping potential of metal ions

    Chemical Physics1970journal article

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    0 cites

  48. Electrophilicity kernel and its hierarchy through softness in conceptual density functional theory

    International Journal of Quantum Chemistry1970journal article

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    0 cites

  49. Equalization ‘principles’ in chemistry

    Computational and Experimental Chemistry: Developments and Applications1970book chapter

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  50. Favorable direction in a chemical reaction through the maximum hardness principle

    Journal of the Mexican Chemical Society1970journal article

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  51. Isomers of C<sub>12</sub>N<sub>12</sub> as potential hydrogen storage materials and the effect of the electric field therein

    RSC Advances1970journal article

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  52. Local hardness equalization and the principle of maximum hardness

    Journal of Chemical Physics1970journal article

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  53. Methane hydrates and their HF doped analogues

    Chemical Physics Letters1970journal article

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  54. Molecular reactivity dynamics in a confined environment

    Physical Chemistry Chemical Physics1970journal article

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  55. On the validity of the maximum hardness principle and the minimum electrophilicity principle during chemical reactions

    Journal of Physical Chemistry A1970journal article

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  56. Possibility of having HF-doped hydrogen hydrates

    Journal of Physical Chemistry C1970journal article

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    0 cites

  57. Redox and Lewis acid-base activities through an electronegativity-hardness landscape diagram

    Journal of Molecular Modeling1970journal article

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    0 cites

  58. Structure and stability of (NG)<sub>n</sub>CN<sub>3</sub>Be <sub>3</sub><sup>+</sup>clusters and comparison with (NG)BeY<sup>0/+</sup>

    ChemPhysChem1970journal article

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    0 cites

  59. Toxicity of halogen, sulfur and chlorinated aromatic compounds: A quantitative-structure-toxicity-relationship (QSTR)

    Methodologies and Applications for Chemoinformatics and Chemical Engineering1970book chapter

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    0 cites

  60. 3D-QSAR Studies on the Inhibitory Activity of Trimethoprim Analogues against Escherichia coli Dihydrofolate Reductase

    Chemical Biology and Drug Design1970journal article

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    0 cites

  61. A (T-P) phase diagram of hydrogen storage on (N <sub>4</sub>C <sub>3</sub>H) <sub>6</sub>Li <sub>6</sub>

    Journal of Physical Chemistry A1970journal article

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  62. A computational study on the hydrogen adsorption capacity of various lithium-Doped boron hydrides

    Journal of Computational Chemistry1970journal article

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    0 cites

  63. A quantum potential based density functional treatment of the quantum signature of classical non-integrability

    Theoretical and Computational Developments in Modern Density Functional Theory1970book chapter

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  64. A tug-of-war between electronic excitation and confinement in a dynamical context

    Physical Chemistry Chemical Physics1970journal article

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    0 cites

  65. An Understanding of the Origin of Chemical Reactivity from a Conceptual DFT Approach

    A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences1970book chapter

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  66. Analysis of the structure, bonding, aromaticity and existence of possible bond-stretch isomerism in trigonal anionic metal clusters, X<sub>3</sub><sup>-</sup>(X=Be,Mg,Ca)

    AIP Conference Proceedings1970conference paper

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  67. Comment on "ruling Out Any Electrophilicity Equalization Principle"

    Journal of Physical Chemistry A1970journal article

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    0 cites

  68. Fitness landscapes in natural rocks system evolution: A conceptual DFT treatment

    Journal of Chemical Sciences1970journal article

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    0 cites

  69. Heterotrimetallic compounds containing Mo-M-Li [M = K, Rb and Cs] clusters: Synthesis, structure, bonding, aromaticity and theoretical investigations of Li <sub>2</sub>M <sub>2</sub> [M = K and Rb] and Cs <sub>4</sub> rings

    Physical Chemistry Chemical Physics1970journal article

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  70. Hydrogen storage: An overview with current insights based on a conceptual DFT approach

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

    0 cites

  71. On the Nature of the Partial Covalent Bond between Noble Gas Elements and Noble Metal Atoms

    Molecules1970journal article

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    0 cites

  72. Pd(II)-N-heterocyclic carbene complexes of 2,6-bis{N-methyl-(imidazolium/ benzimidazolium)}pyrazinechloride: Synthesis, structure, catalysis and theoretical studies

    Inorganica Chimica Acta1970journal article

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  73. Aromatic Clusters and Hydrogen Storage

    Energies1970journal article

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  74. Pyrazine functionalized Ag(I) and Au(I)-NHC complexes are potential antibacterial agents

    Current Medicinal Chemistry1970journal article

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    0 cites

  75. A quantum-classical correspondence in the dynamics around higher order saddle points: a Bohmian perspective

    Theoretical Chemistry Accounts1970journal article

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  76. Pyrrole-based new diphosphines: Pd and Ni complexes bearing the pnp pincer ligand

    Inorganic Chemistry1970journal article

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  77. BSi<sub>n</sub>Ge<sub>4−n</sub><sup>+</sup> (n = 0−2): prospective systems containing planar tetracoordinate boron (ptB)

    Journal of Chemical Sciences1970journal article

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  78. Role of Lithium Decoration on Hydrogen Storage Potential

    Journal of the Mexican Chemical Society1970journal article

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  79. Behavior of HF and (HF)<sub>2</sub> inside a fullerene cage: An in silico study using different density functionals

    International Journal of Quantum Chemistry1970journal article

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  80. Some novel molecular frameworks involving representative elements

    Physical Chemistry Chemical Physics1970journal article

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  81. Effect of confinement and external mechanical force on the cleavage of the bond in a diatomic molecule

    Molecular Physics1970journal article

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  82. Structure-stability diagrams and stability-reactivity landscapes: A conceptual DFT study

    Theoretical Chemistry Accounts1970journal article

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  83. Effect of confinement on the structure, stability and aromaticity of Be<sub>3</sub><sup>2</sup><sup>−</sup>

    Chemical Physics Letters1970journal article

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  84. The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory

    Accounts of Chemical Research1970journal article

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  85. Electrophilicity index revisited

    Journal of Computational Chemistry1970journal article

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  86. The hydrogen trapping potential of some Li-doped star-like clusters and super-alkali systems

    Physical Chemistry Chemical Physics1970journal article

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  87. Frustrated Lewis Pairs: Bonding, Reactivity, and Applications

    The journal of physical chemistry. A1970journal article

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  88. Theoretical investigation of hydrogen adsorption in all-metal aromatic clusters

    RSC Advances1970journal article

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    0 cites

  89. Global Optimization: A Soft Computing Perspective

    Journal of Physical Chemistry Letters1970journal article

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  90. Toward analyzing some neutral and cationic boron-lithium clusters (B <sub>x</sub>Li <sub>y</sub> x = 2-6; Y = 1, 2) as effective hydrogen storage materials: A conceptual density functional study

    International Journal of Quantum Chemistry1970journal article

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  91. Local reactivity descriptors of the important atoms in chelotropic reactions provide insight into their global variants along the reaction path

    International Journal of Quantum Chemistry1970journal article

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    0 cites

  92. Understanding local electrophilicity/nucleophilicity activation through a single reactivity difference index

    Organic and Biomolecular Chemistry1970journal article

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  93. Principles of Catalysis

    Engineering Materials1970book chapter

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  94. Analyzing the efficiency of M <sub>n</sub> -(C<sub>2</sub>H<sub>4</sub>) (M = Sc, Ti, Fe, Ni; N = 1, 2) complexes as effective hydrogen storage materials

    Structural Chemistry1970journal article

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  95. Structure and stability of a new set of noble gas insertion compounds, XNgOPO(OH)<sub>2</sub> (X = F, Cl, Br; Ng = Kr, Xe, Rn): an in silico investigation

    Theoretical Chemistry Accounts1970journal article

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  96. Application of activation hardness in perturbed pericyclic reactions: A case study involving electrocyclic ring opening reactions of heterocyclobutenes

    Journal of Physical Organic Chemistry1970journal article

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  97. Structure and stability of the sH binary hydrate cavity and host-guest versus guest-guest interactions therein: A DFT approach

    Journal of Computational Chemistry1970journal article

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  98. Aromaticity and conceptual density functional theory

    Chemical Modelling1970book

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  99. Can the Fluxionality in Borospherene Influence the Confinement-Induced Bonding between Two Noble Gas Atoms?

    Molecules1970journal article

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  100. Aromaticity and hydrogen storage capability of planar N<sub>6</sub><sup>4-</sup> and N<sub>4</sub><sup>2-</sup> rings

    Chemical Physics Letters1970journal article

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  101. Structure and Bonding in Planar Hypercoordinate Carbon Compounds

    Chemistry (Switzerland)1970journal article

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  102. Aromaticity in all-metal annular systems: The counter-ion effect

    Physical Chemistry Chemical Physics1970journal article

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  103. Activation of Small Molecules and Hydrogenation of CO2 Catalyzed by Frustrated Lewis Pairs

    Catalysts1970journal article

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  104. Chemical reactivity dynamics and quantum chaos in highly excited hydrogen atoms in an external field: A quantum potential approach

    Models and Applications of Chaos Theory in Modern Sciences1970book chapter

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  105. A density functional theory study of H<sub>3</sub>+ and Li<sub>3</sub>+ clusters: Similar structures with different bonding, aromaticity, and reactivity properties

    Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications1970book chapter

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  106. Describing the chemical character of a magma

    Chemical Geology1970journal article

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  107. Application of frustrated Lewis pairs in small molecule activation and associated transformations

    Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications1970book chapter

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  108. From molecules to material via a polynitrogen precursor

    Journal of the Indian Chemical Society1970journal article

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  109. Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications

    Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications1970book

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  110. Hydrogen storage in clathrate hydrates

    Journal of Physical Chemistry A1970journal article

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  111. CB<sub>6</sub>Al<sup>0/+</sup>: Planar hexacoordinate boron (phB) in the global minimum structure

    Physical Chemistry Chemical Physics1970journal article

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  112. Modeling ecotoxicity as applied to some selected aromatic compounds: A conceptual DFT based quantitative-structure-toxicity-relationship (QSTR) analysis

    Advanced Methods and Applications in Chemoinformatics: Research Progress and New Applications1970book chapter

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  113. CSi<sub>n</sub>Ge<sub>4−n</sub><sup>2+</sup> (n = 1-3): prospective systems containing planar tetracoordinate carbon (ptC)

    Physical Chemistry Chemical Physics1970journal article

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  114. Net reactivity index (Δω<sub>R</sub><sup>±</sup>)

    Journal of Physical Organic Chemistry1970journal article

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  115. CSiGaAl<sub>2</sub><sup>-/0</sup> and CGeGaAl<sub>2</sub><sup>-/0</sup> having planar tetracoordinate carbon atoms in their global minimum energy structures

    Journal of Computational Chemistry1970journal article

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  116. Potential use of some metal clusters as hydrogen storage materials-a conceptual DFT approach

    Journal of Molecular Modeling1970journal article

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  117. Can a chemical bond be exclusively covalent or ionic?

    Journal of Chemical Sciences1970journal article

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  118. Role of aromaticity and charge of a system in its hydrogen trapping potential and vice versa

    Physical Chemistry Chemical Physics1970journal article

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  119. Controlling Tunneling Oscillation and Quantum Localization in an Asymmetric Double-Well Potential: A Bohmian Perspective

    Journal of Physical Chemistry A1970journal article

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  120. Synthesis, structure and theoretical studies of Hg(II)-NH carbene complex of annulated ligand pyridinyl[1,2-a]{2-pyridylimidazol}-3-ylidene hexaflurophosphate

    Inorganica Chimica Acta1970journal article

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  121. DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

    ChemRxiv1970other

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  122. Update 2 of: Electrophilicity index

    Chemical Reviews1970journal article

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  123. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

    Physical Chemistry Chemical Physics1970journal article

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  124. A conceptual density functional study of structure, bonding, reactivity and the possibility of bond-stretch isomerism in some neutral sulfur clusters, Sn (n=3-8)

    Journal of Sulfur Chemistry1970journal article

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  125. Development of quantitative structure–activity relationship models based on electrophilicity index: a conceptual DFT-based descriptor

    Big Data Analytics in Chemoinformatics and Bioinformatics: with Applications to Computer-Aided Drug Design, Cancer Biology, Emerging Pathogens and Computational Toxicology1970book chapter

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  126. ATOMS, MOLECULES, AND CLUSTERS Structure, Reactivity, and Dynamics: AROMATICITY and METAL CLUSTERS

    Atoms, Molecules, and Clusters Structure, Reactivity, and Dynamics: Aromaticity and Metal Clusters1970book

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  127. Fischer and Schrock carbene complexes in the light of global and local electrophilicity-based descriptors

    Journal of Physical Organic Chemistry1970journal article

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  128. Bonding, Aromaticity, and Possible Bond- Stretch Isomerism in an “All-Metal” Cluster-[Be<sub>6</sub>Zn<sub>2</sub>]<sup>2-</sup>

    Atoms, Molecules, and Clusters Structure, Reactivity, and Dynamics: Aromaticity and Metal Clusters1970book chapter

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  129. Li<sub>4</sub>EPc: A metallo-organic electride comprising metal-nitrogen bonds

    International Journal of Quantum Chemistry1970journal article

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  130. Bonding, aromaticity, and structure of trigonal dianion metal clusters

    Journal of Computational Chemistry1970journal article

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  131. Molecular Electrides: An In Silico Perspective

    ChemPhysChem1970journal article

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  132. Catalyst electronic polarizability and enantiomeric excess in asymmetric hydrogenation

    Tetrahedron1970journal article

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  133. On the Periodicity of the Information Theory and Conceptual DFT-Based Reactivity Descriptors

    Journal of Physical Chemistry A1970journal article

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  134. Conceptual aspects of electron densities and density functionals

    Journal of Molecular Structure: THEOCHEM1970journal article

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  135. Planar hypercoordinate carbon

    Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications1970book chapter

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  136. Electron affinity, electronegativity, and electrophilicity of atoms and ions

    Journal of Chemical and Engineering Data1970journal article

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  137. Possible C-F bond activation by B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>/lutidine and Al(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>/lutidine frustrated Lewis pair: an in silico study

    Journal of Chemical Sciences1970journal article

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  138. Electrophilicity equalization principle

    Journal of Physical Chemistry Letters1970journal article

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  139. Possible catalytic activity of N,N-coordinated mono-cationic copper bound Pyrazol-1-yl(1H-pyrrol-2-yl)methanone complex: a computational study

    Proceedings of the Indian National Science Academy1970journal article

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  140. Series Preface

    Atoms, Molecules, and Clusters Structure, Reactivity, and Dynamics: Aromaticity and Metal Clusters1970book

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  141. Revisiting the trapping of noble gases (He–Kr) by the triatomic H<sub>3</sub><sup>+</sup> and Li<sub>3</sub><sup>+</sup> species: a density functional reactivity theory study

    Journal of Molecular Modeling1970journal article

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  142. Synthesis and structure of a 3D porous network containing aromatic 1D chains of Li<sub>6</sub> rings: Experimental and computational studies

    Journal of Physical Chemistry A1970journal article

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  143. Small molecule activation and dehydrogenation of an amine–borane system using frustrated Lewis pairs

    Structural Chemistry1970journal article

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  144. Synthesis, structure and electrochemical behaviour of Ru(ii)- and Pt(ii)-carbene complexes of the NCN-pincer 1,3-bis(2-pyridylmethyl)-1H- benzimidazolium chloride

    New Journal of Chemistry1970journal article

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  145. Stabilisation of Li(0)-Li(0) bond by normal and mesoionic carbenes and electride characteristics of the complexes

    Molecular Physics1970journal article

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  146. Trapping of noble gases (He-Kr) by the aromatic H<sub>3</sub><sup>+</sup> and Li<sub>3</sub><sup>+</sup> species: A conceptual DFT approach

    New Journal of Chemistry1970journal article

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  147. Unveiling novel reactivity of P/Al frustrated Lewis pair: ring size-dependent activation of cyclic ethers/thioethers and CO<sub>2</sub> insertion therein

    Journal of Chemical Sciences1970journal article

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  148. Arsenic toxicity: An atom counting and electrophilicity-based protocol

    Molecular Diversity1970journal article

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  149. Variation in electrophilicity on electronic excitation

    Journal of Physical Organic Chemistry1970journal article

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  150. Bonding, aromaticity and reactivity patterns in some all-metal and non-metal clusters

    Journal of Chemical Sciences1970journal article

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  151. In silico studies on selected neutral molecules, CGa<sub>2</sub>Ge<sub>2</sub>, CAlGaGe<sub>2</sub>, and CSiGa<sub>2</sub>Ge containing planar tetracoordinate carbon

    Atoms1970journal article

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  152. Bonding, reactivity and aromaticity in some beryllocene derivatives

    Croatica Chemica Acta1970journal article

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  153. A computational investigation of the activation of allene (H<sub>2</sub>C = C = CHR; R = H, CH<sub>3</sub>, CN) by a frustrated phosphorous/boron Lewis pair

    Chemical Physics Letters1970journal article

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  154. Comparison of global reactivity descriptors calculated using various density functionals: A QSAR perspective

    Journal of Chemical Theory and Computation1970journal article

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  155. A density functional theory study of confined noble gas dimers in fullerene molecules

    Chemical Reactivity in Confined Systems: Theory, Modelling and Applications1970book chapter

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  156. Dirichlet boundary conditions and effect of confinement on chemical reactivity

    Journal of Physical Chemistry A1970journal article

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  157. Aromatic Clusters as Potential Hydrogen Storage Materials

    Frontiers in Energy Research1970journal article

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  158. Electrophilicity index within a conceptual DFT framework

    Annual Reports on the Progress of Chemistry - Section C1970journal article

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  159. Atomic Clusters: Structure, Reactivity, Bonding, and Dynamics

    Frontiers in Chemistry1970journal article

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  160. Net electrophilicity

    Journal of Physical Chemistry A1970journal article

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  161. Can superalkalis and superhalogens improve the efficacy of redox reactions?

    Chemical Physics Letters1970journal article

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  162. Structure, bonding, reactivity and aromaticity of some selected Zn-clusters

    Journal of Molecular Structure: THEOCHEM1970journal article

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  163. Chemical reactivity from a conceptual density functional theory perspective

    Journal of the Indian Chemical Society1970journal article

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  164. Acidity of meta- and para-substituted aromatic acids: A conceptual DFT study

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  180. Quantum-classical correspondence of a field induced KAM-type transition: A QTM approach

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  188. A connection between softness and magnetizability

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  208. Electrophilicity-based charge transfer descriptor

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  209. A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions

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  211. Can a decrease in anti-aromaticity increase the dihydrogen activation ability of a frustrated phosphorous/borane Lewis pair?: a DFT study

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  216. Philicity based site activation model towards understanding the Markovnikov regioselectivity rule

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  218. Stability, reactivity, and aromaticity of compounds of a multivalent superatom

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  219. Effect of substitution on the bonding in He dimer confined within dodecahedrane: A computational study

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  220. Synthesis and structure of 1-D Na<sub>6</sub> cluster chain with short Na-Na distance: Organic like aromaticity in inorganic metal cluster

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  221. Electride Characteristics of Some Binuclear Sandwich Complexes of Alkaline Earth Metals, M<sub>2</sub>(η<sup>5</sup>-L)<sub>2</sub>(M = Be, Mg; L = C<sub>5</sub>H<sub>5</sub><sup>-</sup>, N<sub>5</sub><sup>-</sup>, P<sub>5</sub><sup>-</sup>, As<sub>5</sub><sup>-</sup>)

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  222. Update 1 of: Electrophilicity index

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  223. Encapsulation of Mg<sub>2</sub> inside a C<sub>60</sub> cage forms an electride

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  224. A possible union of chemical bonding, reactivity, and kinetics

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  225. Fast "eS-Click" Reaction Involving Furfuryl and Triazolinedione Functionalities toward Designing a Healable Polymethacrylate

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  227. Filling the void: Controlled donor-acceptor interaction facilitates the formation of an M-M single bond in the zero oxidation state of M (M = Zn, Cd, Hg)

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  228. An electrophilicity based analysis of toxicity of aromatic compounds towards Tetrahymena pyriformis

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  229. Flexibility Induced Encapsulation of Ultrafine Palladium Nanoparticles into Organic Cages for Tsuji-Trost Allylation

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  231. Integrating firefly algorithm with density functional theory for global optimization of Al<sub>4</sub><sup>2−</sup> clusters

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  232. Application of quantum chemical descriptors in computational medicinal chemistry and chemoinformatics

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  236. Chemical information insights into the series of chloroanisoles - A theoretical approach

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  237. Low Operating Voltage Organic Field-Effect Transistors with Gelatin as a Moisture-Induced Ionic Dielectric Layer: The Issues of High Carrier Mobility

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  239. Metal-Organic Frameworks of Cu(II) Constructed from Functionalized Ligands for High Capacity H<sub>2</sub> and CO<sub>2</sub> Gas Adsorption and Catalytic Studies

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  240. Chemical reactivity indices for the complete series of chlorinated benzenes: Solvent effect

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  241. NEVAE: A deep generative model for molecular graphs∗

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  248. Group philicity and electrophilicity as possible descriptors for modeling ecotoxicity applied to chlorophenols

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  249. Towards understanding metal aromaticity in different spin states: A density functional theory and information-theoretic approach analysis

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  250. Intermolecular ligand exchange in alkyltin trihalides: Semiempirical and density functional theory calculations

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  251. Two Closely Related Zn(II)-MOFs for Their Large Difference in CO<sub>2</sub> Uptake Capacities and Selective CO<sub>2</sub> Sorption

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  259. A new healable polymer material based on ultrafast Diels-Alder 'click' chemistry using triazolinedione and fluorescent anthracyl derivatives: A mechanistic approach

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  260. Toxicity analysis of polychlorinated dibenzofurans through global and local electrophilicities

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  263. An Intramolecular Charge Transfer Induced Fluorescent Chemosensor for Selective Detection of Mercury (II) and its Self-Turn-On Inside Live Cells at Physiological pH

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  269. Donor-Acceptor vs Electron-Shared Bonding: Triatomic Si<sub>n</sub>C<sub>3-n</sub> (n ≤ 3) Clusters Stabilized by Cyclic Alkyl(amino) Carbene

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  275. Is It Possible to Determine Oxidation States for Atoms in Molecules Using Density-Based Quantities? An Information-Theoretic Approach and Conceptual Density Functional Theory Study

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  276. Formaldehyde decomposition through profiles of global reactivity indices

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  279. Modified Particle Swarm Optimization Algorithms for the Generation of Stable Structures of Carbon Clusters, C<sub>n</sub> (n = 3–6, 10)

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  281. NEVAE: A deep generative model for molecular graphs

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  283. Noble-Noble Strong Union: Gold at Its Best to Make a Bond with a Noble Gas Atom

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  285. The role of viscosity in various dynamical processes of different fluorophores in ionic liquid-cosolvent mixtures: A femtosecond fluorescence upconversion study

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  286. Substituent effects

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  287. Unprecedented Bonding Situation in Viable E<sub>2</sub>(NHB<sup>Me</sup>)<sub>2</sub> (E=Be, Mg; NHB<sup>Me</sup>=(HCN<sup>Me</sup>)<sub>2</sub>B) Complexes: Neutral E<sub>2</sub> Forms a Single E−E Covalent Bond

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  289. A (T–P) phase diagram for the adsorption/desorption of carbon dioxide and hydrogen in a Cu(II)-MOF

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  291. A DFT study on trapping of nitric oxide by 1,3,2,5-diazadiborinine, a frustrated Lewis pair

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  293. A machine learning technique toward generating minimum energy structures of small boron clusters

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  294. Electrophilicity index as a possible descriptor of biological activity

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  295. A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study

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  296. Intermolecular reactivity through the generalized philicity concept

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  297. Activation of Small Molecules (H<sub>2</sub>, CO<sub>2</sub>, N<sub>2</sub>O, CH<sub>4</sub>, and C<sub>6</sub>H<sub>6</sub>) by a Porphyrinoid-Based Dimagnesium(I) Complex, an Electride

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  298. Is the Fukui Function a Right Descriptor of Hard-Hard Interactions?

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  299. Adsorption of Molecular Hydrogen on Lithium-Phosphorus Double-Helices

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  300. Quantum analogue of the kolmogorov-arnold-moser transition in different quantum anharmonic oscillators

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  301. Analyzing torquoselectivity in a series of unusual ring-opening reactions through bond reactivity indices and the adaptive natural density partitioning method

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  302. Regioselectivity in the chemical reactions between molecules and protons: A quantum fluid density functional study

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  308. Chemical reactivity of the spherically confined atoms

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  310. Chemical reactivity profiles of two selected polychlorinated biphenyls

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  311. Cyanide-isocyanide isomerization: stability and bonding in noble gas inserted metal cyanides (metal = Cu, Ag, Au)

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  312. Effect of electric field on the global and local reactivity indices

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  313. Diagrams for comprehensive molecular orbital-based chemical reaction analyses: Reactive orbital energy diagrams

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  314. Effect of spherical confinement on chemical reactivity

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  315. Exohedral complexation of B<sub>39</sub><sup>-</sup> with ECp<sup>∗+</sup> half-sandwich complexes (E[dbnd]Si, Ge, Sn, Pb): A DFT study

    Computational and Theoretical Chemistry1970journal article

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  316. Ground- and excited-states reactivity dynamics of hydrogen and helium atoms

    International Journal of Quantum Chemistry1970journal article

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  317. Fixation of nitrous oxide (N<sub>2</sub>O) by 1, 4, 2, 5-diazadiborinine: A DFT study

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  318. HSAB principle applied to the time evolution of chemical reactions

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  319. HNgBeF<sub>3</sub> (Ng = Ar-Rn): Superhalogen-supported noble gas insertion compounds

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  320. Philicity: A unified treatment of chemical reactivity and selectivity

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  321. Host–guest interactions between octa acid and cations/nucleobases

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  322. Towards understanding the molecular internal rotations and vibrations and chemical reactions through the profiles of reactivity and selectivity indices: An ab initio SCF and DFT study

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  323. Hydrogen storage in all-metal and nonmetal aromatic clusters

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  324. Variation of the Electrophilicity Index along the Reaction Path

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  325. Hydrogen storage in lithium adsorbed and polylithiated (OLi<sub>2</sub>) heteroatom (B, N) modified (2,2) γ-graphyne nanotube and its CO sensing potential: A computational study

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  326. A density functional study of the Claisen rearrangement of allyl aryl ether, allyl arylamine, allyl aryl thio ether, and a series of meta-substituted molecules through reactivity and selectivity profiles

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  327. NeVAE: A deep generative model for molecular graphs

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  329. Noble Gas Inserted Metal Acetylides (Metal = Cu, Ag, Au)

    Journal of Physical Chemistry A1970journal article

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  330. Quantum analogue of the Kolmogorov-Arnold-Moser transition in field-induced barrier penetration in a quartic potential

    Current Science1970journal article

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  331. Noble gas encapsulated B<sub>40</sub> cage

    Physical Chemistry Chemical Physics1970journal article

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  332. Theoretical study of the trans-N<sub>2</sub>H<sub>2</sub> → cis-N<sub>2</sub>H<sub>2</sub> and F<sub>2</sub>S<sub>2</sub> → FSSF reactions in gas and solution phases

    Journal of Molecular Structure: THEOCHEM1970journal article

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  333. Planar pentacoordinate carbon in CGa<sub>5</sub><sup>+</sup> derivatives

    Physical Chemistry Chemical Physics1970journal article

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  334. Ab initio SCF and DFT studies on solvent effects on intramolecular rearrangement reactions

    Journal of Physical Chemistry A1970journal article

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  335. Reactions involving some gas molecules through sequestration on Al<sub>12</sub>Be cluster: An electron density based study

    Journal of Computational Chemistry1970journal article

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  336. Chemical reactivity and selectivity: Local HSAB principle versus frontier orbital theory

    Journal of Physical Chemistry A1970journal article

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  337. Stabilization of Boron-Boron Triple Bonds by Mesoionic Carbenes

    ACS Omega1970journal article

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  338. Electronic structure principles and atomic shell structure

    Journal of Chemical Education1970journal article

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  339. Stable NCNgNSi (Ng=Kr, Xe, Rn) Compounds with Covalently Bound C-Ng-N Unit: Possible Isomerization of NCNSi through the Release of the Noble Gas Atom

    Chemistry - A European Journal1970journal article

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  340. Reactivity dynamics in atom - Field interactions: A quantum fluid density functional study

    Journal of Physical Chemistry A1970journal article

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  341. Tunneling and quantum localization in chaos-driven symmetric triple well potential: An approach using quantum theory of motion

    International Journal of Quantum Chemistry1970journal article

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  342. Scrutiny of the HSAB principle in some representative acid-base reactions

    Journal of Physical Chemistry A1970journal article

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  343. A Cu(II)-MOF capable of fixing CO<sub>2</sub> from air and showing high capacity H<sub>2</sub> and CO<sub>2</sub> adsorption

    Chemical Communications1970journal article

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  344. Atoms-in-Molecules Partitioning of a Molecular Density

    International Journal of Quantum Chemistry1970journal article

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  345. A Spinning Umbrella: Carbon Monoxide and Dinitrogen Bound MB<sub>12</sub><sup>-</sup> Clusters (M = Co, Rh, Ir)

    Journal of Physical Chemistry A1970journal article

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  346. Molecular electronic excitations and the minimum polarizability principle

    Journal of Physical Chemistry A1970journal article

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  347. Aromaticity and antiaromaticity of substituted fulvene derivatives: Perspectives from the information-theoretic approach in density functional reactivity theory

    Physical Chemistry Chemical Physics1970journal article

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  348. Quantum fluid density functional theory of chemical reactivity in a two- state ensemble

    Journal of Molecular Structure: THEOCHEM1970journal article

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  349. Aromaticity in the light of magnetic criteria

    Current Organic Chemistry1970journal article

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  350. Quantum manifestations of the classical chaos in an undamped Duffing oscillator in presence of an external field: A quantum theory of motion study

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

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  351. Binding of Small Gas Molecules by Metal-Bipyridyl Monocationic Complexes (Metal = Cu, Ag, Au) and Possible Bond Activations Therein

    Journal of Physical Chemistry A1970journal article

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  352. Woodward-Hoffmann rule in the light of the principles of maximum hardness and minimum polarizability: DFT and Ab initio SCF studies

    Journal of the American Chemical Society1970journal article

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  353. Change in optoelectronic properties of ExBox<sup>+4</sup> on functionalization and guest encapsulation

    Physical Chemistry Chemical Physics1970journal article

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  354. Chemical Hardness as a Possible Diagnostic of the Chaotic Dynamics of Rydberg Atoms in an External Field

    Journal of Physical Chemistry A1970journal article

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  355. Does Confinement Always Lead to Thermodynamically and/or Kinetically Favorable Reactions? A Case Study using Diels–Alder Reactions within ExBox<sup>+4</sup> and CB[7]

    ChemPhysChem1970journal article

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  356. Chemical Reactivity and Excited-State Density Functional Theory

    Journal of Physical Chemistry A1970journal article

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  357. Does Confinement Always Lead to Thermodynamically and/or Kinetically Favorable Reactions? A Case Study using Diels–Alder Reactions within ExBox<sup>+4</sup> and CB[7]

    ChemPhysChem1970journal article

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  358. Chemical bonding and reactivity: A local thermodynamic viewpoint

    Chemical Physics Letters1970journal article

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  359. Effect of functionalization of boron nitride flakes by main group metal clusters on their optoelectronic properties

    Journal of Physics Condensed Matter1970journal article

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  360. Molecular reactivity in the ground and excited electronic states through density-dependent local and global reactivity parameters

    Journal of Physical Chemistry A1970journal article

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  361. Endohedral gas adsorption by cucurbit[7]uril: A theoretical study

    Physical Chemistry Chemical Physics1970journal article

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  362. Quantum signature of the classical chaos in the field-induced barrier crossing in a quartic potential

    Current Science1970journal article

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  363. Finite temperature grand canonical ensemble study of the minimum electrophilicity principle

    Journal of Chemical Physics1970journal article

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  364. Validity of the minimum polarizability principle in molecular vibrations and internal rotations: An ab initio SCF study

    Journal of Physical Chemistry A1970journal article

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  365. Ligand-Supported E<sub>3</sub> Clusters (E=Si–Sn)

    Chemistry - A European Journal1970journal article

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  366. A density functional treatment of chemical reactivity and the associated electronic structure principles in the excited electronic states

    Journal of Physical Chemistry A1970journal article

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  367. MNgCCH (M = Cu, Ag, Au; Ng = Xe, Rn): The First Set of Compounds with M-Ng-C Bonding Motif

    Journal of Physical Chemistry A1970journal article

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  368. Chaotic dynamics of some quantum anharmonic oscillators

    Current Science1970journal article

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  369. Modeling of 1-D Nanowires and analyzing their Hydrogen and Noble Gas Binding Ability

    Journal of Chemical Sciences1970journal article

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  370. Quantum fluid density functional theory of time-dependent processes

    International Journal of Quantum Chemistry1970journal article

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  371. NgMCp<sup>+</sup>: Noble Gas Bound Half-Sandwich Complexes (Ng = He-Rn, M = Be-Ba, and Cp = η<sup>5</sup>-C<sub>5</sub>H<sub>5</sub>)

    Journal of Physical Chemistry A1970journal article

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  372. Dynamics of chemical reactivity indices for a many-electron system in its ground and excited states

    Journal of Physical Chemistry A1970journal article

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  373. The strongest CO binding and the highest C-O stretching frequency

    Physical Chemistry Chemical Physics1970journal article

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  374. Chemical softness in model electronic systems: Dependence on temperature and chemical potential

    Chemical Physics1970journal article

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  375. A computational study on structure, stability and bonding in Noble Gas bound metal Nitrates, Sulfates and Carbonates (Metal = Cu, Ag, Au)

    Journal of Chemical Sciences1970journal article

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  376. Exchange-correlation potential and excited-state density functional theory

    International Journal of Quantum Chemistry1970journal article

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  377. A noble interaction: An assessment of noble gas binding ability of metal oxides (metal = Cu, Ag, Au)

    International Journal of Quantum Chemistry1970journal article

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  378. Popular electronic structure principles in a dynamical context

    Journal of Physical Chemistry1970journal article

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  379. Application of conceptual density functional theory in developing QSAR models and their usefulness in the prediction of biological activity and toxicity of molecules

    Chemometrics Applications and Research: QSAR in Medicinal Chemistry1970book chapter

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  380. Quantum manifestation of classical chaos in Hénon-Heiles oscillator

    Indian Journal of Pure and Applied Physics1970journal article

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  381. CONCEPTS AND METHODS IN MODERN THEORETICAL CHEMISTRY: Electronic Structure and Reactivity

    Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity1970book

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  382. The quantum theory of motion and signatures of chaos in the quantum behaviour of a classically chaotic system

    Physics Letters, Section A: General, Atomic and Solid State Physics1970journal article

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  383. CONCEPTS AND METHODS IN MODERN THEORETICAL CHEMISTRY: STATISTICAL MECHANICS

    Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics1970book

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  384. Appraisal of Chemical Bond Making, Bond Breaking, and Electron Transfer in Solution in the Light of the Principle of Maximum Hardness

    Journal of Organic Chemistry1970journal article

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  385. Encapsulation of small gas molecules and rare gas atoms inside the octa acid cavitand

    Theoretical Chemistry Accounts1970journal article

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  386. Density functional calculation of a characteristic atomic radius

    Journal of Molecular Structure: THEOCHEM1970journal article

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  387. How strong are the metallocene-metallocene interactions? Cases of ferrocene, ruthenocene, and osmocene

    Physical Chemistry Chemical Physics1970journal article

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  388. Electronegativity and hardness profiles of a chemical process: Comparison between quantum fluid density functional theory and ab initio SCF method

    Pramana1970journal article

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  389. Noble Gas Binding Ability of Metal-Bipyridine Monocationic Complexes (Metal=Cu, Ag, Au): A Computational Study

    ChemistrySelect1970journal article

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  390. Fukui function from a gradient expansion formula, and estimate of hardness and covalent radius for an atom

    The Journal of Chemical Physics1970journal article

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  391. Noble gas bound beryllium chromate and beryllium hydrogen phosphate: A comparison with noble gas bound beryllium oxide

    RSC Advances1970journal article

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  392. Propagation of a wavepacket on a model fractal lattice

    Pramana1970journal article

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  393. Noble gas supported B<sub>3</sub><sup>+</sup> cluster: Formation of strong covalent noble gas-boron bonds

    RSC Advances1970journal article

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  394. The maximum hardness principle in the Gyftopoulos-Hatsopoulos three-level model for an atomic or molecular species and its positive and negative ions

    Chemical Physics Letters1970journal article

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  395. Optical response and gas sequestration properties of metal cluster supported graphene nanoflakes

    Physical Chemistry Chemical Physics1970journal article

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  396. Variational method for determining the Fukui function and chemical hardness of an electronic system

    The Journal of Chemical Physics1970journal article

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  397. Possible sequestration of polar gas molecules by superhalogen supported aluminum nitride nanoflakes

    Journal of Molecular Modeling1970journal article

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  398. A dynamical study of the principle of maximum hardness

    Proceedings of the Indian Academy of Sciences - Chemical Sciences1970journal article

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  399. Preface

    Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics1970book

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  400. An ab initio study resulting in a greater understanding of the HSAB principle

    Journal of the American Chemical Society1970journal article

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  401. Preface

    Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity1970book

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  402. Effect of basis sets on ab initio SCF calculations of molecular hardness

    Journal of Molecular Structure: THEOCHEM1970journal article

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  403. Quantitative structure-activity/property/toxicity relationships through conceptual density functional theory-based reactivity descriptors

    Pharmaceutical Sciences: Breakthroughs in Research and Practice1970book chapter

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  404. Electronegativity dynamics in a chemical reaction

    International Journal of Quantum Chemistry1970journal article

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  405. Ring Expansion of Donor-Acceptor Cyclopropane via Substituent Controlled Selective N-Transfer of Oxaziridine: Synthetic and Mechanistic Insights

    Organic Letters1970journal article

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  406. Hardness and bond index profiles of hydrogen-bonded complexes with single-minimum and double-minimum potentials

    Journal of Molecular Structure: THEOCHEM1970journal article

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  407. Selectivity in Gas Adsorption by Molecular Cucurbit[6]uril

    Journal of Physical Chemistry C1970journal article

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  408. Hardness dynamics in a chemical reaction

    Chemical Physics Letters1970journal article

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  409. Sequestration and activation of small gas molecules on BN-flakes and the effect of various metal oxide molecules therein

    Journal of Physical Chemistry C1970journal article

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  410. Hardness, chemical potential, and valency profiles of molecules under internal rotations

    Journal of Physical Chemistry1970journal article

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  411. Series Preface

    Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics1970book

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  412. Quantum fluid dynamics of classical nonlinear dynamical systems

    Indian Journal of Pure &amp; Applied Physics1970journal article

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  413. Solution of the “Classical” Schrödinger equation for a driven symmetric triple well: A comparison with its classical counterpart

    International Journal of Quantum Chemistry1970journal article

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  414. Ab initio SCF study of maximum hardness and maximum molecular valency principles

    Chemical Physics Letters1970journal article

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  415. Statistical significance of the maximum hardness principle applied to some selected chemical reactions

    Molecules1970journal article

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  416. Effect of basis sets and population analysis schemes on the calculation of group electronegativity

    Journal of Molecular Structure: THEOCHEM1970journal article

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  417. Structure and bonding of IrB<sub>12</sub><sup>-</sup>: Converting a rigid boron B<sub>12</sub> platelet to a Wankel motor

    RSC Advances1970journal article

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  418. Quantum fluid dynamics of a classically chaotic oscillator

    Physics Letters A1970journal article

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  419. Structure and stability of noble gas bound EX 3 + compounds (E = C, Ge, Sn, Pb; X = H, F, Cl, Br)

    Journal of Computational Chemistry1970journal article

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  420. First-order gradient correction for the exchange-energy density functional for atoms

    Theoretica Chimica Acta1970journal article

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  421. Structure, stability, and nature of bonding in carbon monoxide bound EX3+ complexes (E = group 14 element; X = H, F, Cl, Br, I)

    Journal of Computational Chemistry1970journal article

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  422. Quantum fluid density functional theory of helium atom in an intense laser field

    International Journal of Quantum Chemistry1970journal article

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  423. Viability of aromatic all-pnictogen anions

    Physical Chemistry Chemical Physics1970journal article

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  424. Thomas-Fermi-type method for the direct calculation of electronic densities and properties of atoms and ions

    Physical Review A1970journal article

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  425. σ-Aromatic cyclic M<sub>3</sub><sup>+</sup> (M = Cu, Ag, Au) clusters and their complexation with dimethyl imidazol-2-ylidene, pyridine, isoxazole, furan, noble gases and carbon monoxide

    Physical Chemistry Chemical Physics1970journal article

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  426. Aspects of the Softness and Hardness Concepts of Density‐Functional Theory

    Israel Journal of Chemistry1970journal article

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  427. A coupled-cluster study on the noble gas binding ability of metal cyanides versus metal halides (metal = Cu, Ag, Au)

    Journal of Computational Chemistry1970journal article

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  428. HSAB Principle

    Journal of the American Chemical Society1970journal article

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  429. Analyzing torquoselectivity in electrocyclic ring opening reactions of trans-3,4-dimethylcyclobutene and 3-formylcyclobutene through electronic structure principles

    Physical Chemistry Chemical Physics1970journal article

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  430. Improved hardness parameters for molecules

    Proceedings of the Indian Academy of Sciences - Chemical Sciences1970journal article

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  431. Comparative Study on the Noble-Gas Binding Ability of BeX Clusters (X = SO<sub>4</sub>, CO<sub>3</sub>, O)

    Journal of Physical Chemistry A1970journal article

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  432. Principle of Maximum Hardness

    Journal of the American Chemical Society1970journal article

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  433. Conceptual Density Functional Theory of Chemical Reactivity

    Advances in Mathematical Chemistry and Applications: Revised Edition1970book chapter

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  434. Time-dependent quantum-fluid density-functional study of high-energy proton-helium collisions

    Physical Review A1970journal article

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  435. Confinement induced binding in noble gas atoms within a BN-doped carbon nanotube

    Chemical Physics Letters1970journal article

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  436. A simple group-theoretical derivation of the selection rules for rotational transitions

    Journal of Chemical Education1970journal article

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  437. Correction: Scaling properties of information-theoretic quantities in density functional reactivity theory

    Physical Chemistry Chemical Physics1970journal article

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  438. First-gradient corrections in Thomas-Fermi theory

    Physical Review A1970journal article

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  439. Cucurbit[6]uril: A Possible Host for Noble Gas Atoms

    Journal of Physical Chemistry B1970journal article

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  440. Scattering of a structureless particle from different model Euclidean and non-Euclidean lattices

    Chemical Physics Letters1970journal article

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  441. Dynamical behavior of Borospherene: A Nanobubble

    Scientific Reports1970journal article

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  442. A pseudo-scattering technique for bound state calculations within density functional theory

    Chemical Physics Letters1970journal article

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  443. Exploring the nature of silicon-noble gas bonds in H<sub>3</sub>SiNgNSi and HSiNgNSi compounds (Ng = Xe, Rn)

    International Journal of Molecular Sciences1970journal article

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  444. Application of a new non-relativistic self-consistent-field method to heavy closed-shell atoms

    Journal of the Indian Chemical Society1970journal article

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  445. Fermi accelerator: A new insight from quantum theory of motion

    International Journal of Quantum Chemistry1970journal article

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  446. Density-functional and hydrodynamical approach to ion-atom collisions through a new generalized nonlinear Schrödinger equation

    Physical Review A1970journal article

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  447. Hydrogen trapping potential of (HF)<sub>m</sub> (m=1-8) and (H<sub>2</sub>O)<sub>n</sub> (n=1-10) clusters

    Computational and Theoretical Chemistry1970journal article

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  448. New quadratic nondifferential Thomas-Fermi-Dirac-type equation for atoms

    Physical Review A1970journal article

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  449. In quest of a superhalogen supported covalent bond involving a noble gas atom

    Journal of Physical Chemistry A1970journal article

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  450. Quantum fluid density functional theory of time-dependent phenomena: Ion-atom collisions

    Chemical Physics Letters1970journal article

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  451. Interaction of BN-and BP-doped graphene nanoflakes with some representative neutral molecules and anions

    Molecular Physics1970journal article

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  452. Scattering from a model fractal lattice of dimension less than one

    Physics Letters A1970journal article

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  453. Metastable behavior of noble gas inserted tin and lead fluorides

    Physical Chemistry Chemical Physics1970journal article

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  454. How can density functional theory be excited from the ground state?

    Journal of Chemical Sciences1970journal article

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  455. On the stability of noble gas bound 1-tris(pyrazolyl)borate beryllium and magnesium complexes

    New Journal of Chemistry1970journal article

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  456. On scattering from fractal lattices

    Journal of Chemical Sciences1970journal article

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  457. Orbital free DFT versus single density equation: A perspective through quantum domain behavior of a classically chaotic system

    Physical Chemistry Chemical Physics1970journal article

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  458. On scattering from fractal lattices

    Proceedings of the Indian Academy of Sciences - Chemical Sciences1970journal article

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  459. Quantitative structure-activity/property/toxicity relationships through conceptual density functional theory-based reactivity descriptors

    Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment1970book chapter

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  460. Stability analysis of finite difference schemes for quantum mechanical equations of motion

    Journal of Computational Physics1970journal article

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  461. Reactivity dynamics of a confined molecule in presence of an external magnetic field

    International Journal of Quantum Chemistry1970journal article

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  462. Comments on the correlation between the Weizsäcker correction and the binding energy of diatomic molecules

    Theoretica Chimica Acta1970journal article

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  463. Scaling properties of information-theoretic quantities in density functional reactivity theory

    Physical chemistry chemical physics : PCCP1970journal article

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  464. Improved Z-dependence of the ground-state energies of neutral atoms

    Journal of Chemical Sciences1970journal article

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  465. Three-dimensional networks containing rectangular Sr<sub>4</sub> and Ba<sub>4</sub> units: Synthesis, structure, bonding, and potential application for Ne gas separation

    International Journal of Quantum Chemistry1970journal article

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  466. Uncertainty corrections to the Thomas-Fermi theory

    Chemical Physics Letters1970journal article

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  467. Effect of Electric Field on Hydrogen Storage in Clathrate Hydrates

    working paper

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